6-bromo-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline

C15H17BBrNO2 — CID 155822846

IUPAC6-bromo-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
SMILESCC1(C)OB(c2cnc3ccc(Br)cc3c2)OC1(C)C
InChIInChI=1S/C15H17BBrNO2/c1-14(2)15(3,4)20-16(19-14)11-7-10-8-12(17)5-6-13(10)18-9-11/h5-9H,1-4H3
InChIKeySQRAARCDMVZUGK-UHFFFAOYSA-N
MW334.02 g/mol
LogP3.30
Rot. Bonds1

About 6-bromo-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline

6-bromo-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline (PubChem CID 155822846) has the molecular formula C15H17BBrNO2 and a molecular weight of 334.02 g/mol. Its IUPAC name is 6-bromo-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline.

Molecular Properties

Compound Name6-bromo-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
PubChem CID155822846
Molecular FormulaC15H17BBrNO2
Molecular Weight334.02 g/mol
Exact Mass333.05
IUPAC Name6-bromo-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
SMILESCC1(C)OB(c2cnc3ccc(Br)cc3c2)OC1(C)C
InChIInChI=1S/C15H17BBrNO2/c1-14(2)15(3,4)20-16(19-14)11-7-10-8-12(17)5-6-13(10)18-9-11/h5-9H,1-4H3
InChIKeySQRAARCDMVZUGK-UHFFFAOYSA-N
XLogP3.30
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.02
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 6-bromo-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline?
The IUPAC name of 6-bromo-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline (CID 155822846) is 6-bromo-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline.
What is the SMILES notation for 6-bromo-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline?
The canonical SMILES for 6-bromo-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline is CC1(C)OB(c2cnc3ccc(Br)cc3c2)OC1(C)C.
What is the InChIKey of 6-bromo-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline?
The InChIKey is SQRAARCDMVZUGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BBrNO2/c1-14(2)15(3,4)20-16(19-14)11-7-10-8-12(17)5-6-13(10)18-9-11/h5-9H,1-4H3.
What are the key properties of 6-bromo-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline?
6-bromo-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline has a molecular weight of 334.02 g/mol, XLogP of 3.30, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline is sourced from PubChem (CID 155822846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).